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Title: | O2 dissociation on M@Pt core-shell particles for 3d, 4d and 5d transition metals |
Author: | Jennings, Paul C. Aleksandrov, Hristiyan A. Neyman, Konstantin M. Johnston, Roy L. |
Keywords: | Metalls de transició Catàlisi Platí Dissociació (Química) Transition metals Catalysis Platinum Dissociation |
Issue Date: | 7-Jan-2015 |
Publisher: | American Chemical Society |
Abstract: | Density functional theory calculations are performed to investigate oxygen dissociation on 38-atom truncated octahedron platinum-based particles. This study progresses our previous work (Jennings et al. Nanoscale, 2014, 6, 1153), where it was shown that flexibility of the outer Pt shell played a crucial role in facilitating fast oxygen dissociation. In this study, the effect of forming M@Pt (M core, Pt shell) particles for a range of metal cores (M = 3d, 4d, and 5d transition metals) is considered, with respect to O2 dissociation on the Pt(111) facets. We show that forming M@Pt particles with late transition metal cores results in favorable shell flexibility for very low O2 dissociation barriers. Conversely, alloying with early transition metals results in a more rigid Pt shell because of dominant M-Pt interactions, which prevent lowering of the dissociation barriers. |
Note: | Reproducció del document publicat a: https://doi.org/10.1021/jp511598e |
It is part of: | Journal of Physical Chemistry C, 2015, vol. 119, num. 20, p. 11031-11041 |
URI: | http://hdl.handle.net/2445/112264 |
Related resource: | https://doi.org/10.1021/jp511598e |
ISSN: | 1932-7447 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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